Summary

IMPPAT Phytochemical identifier: IMPHY016561

Phytochemical name: Cinnamyl butyrate

Synonymous chemical names:
cinnamyl butyrate

External chemical identifiers:
CID:5355254, ZINC:ZINC000001661151, FDASRS:TKZ9V37P1G, SureChEMBL:SCHEMBL356660, MolPort-003-909-683

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Chemical structure information

SMILES:
CCCC(=O)OC/C=C/c1ccccc1

InChI:
InChI=1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3/b10-6+

InChIKey:
YZYPQKZWNXANRB-UXBLZVDNSA-N

DeepSMILES:
CCCC=O)OC/C=C/cccccc6

Functional groups:
COC(C)=O, c/C=C/C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Styrenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.491

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Chemical structure download